2-[2-[11-(3-chloro-4-fluoroanilino)-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-5-yl]ethyl-(2-hydroxyethyl)amino]ethanol

C23H24ClFN6O2S — CID 58346417

IUPAC2-[2-[11-(3-chloro-4-fluoroanilino)-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-5-yl]ethyl-(2-hydroxyethyl)amino]ethanol
SMILESOCCN(CCO)CCn1ncc2c1CCc1c-2sc2ncnc(Nc3ccc(F)c(Cl)c3)c12
InChIInChI=1S/C23H24ClFN6O2S/c24-17-11-14(1-3-18(17)25)29-22-20-15-2-4-19-16(21(15)34-23(20)27-13-26-22)12-28-31(19)6-5-30(7-9-32)8-10-33/h1,3,11-13,32-33H,2,4-10H2,(H,26,27,29)
InChIKeyVVTUCDBORVJPSB-UHFFFAOYSA-N
MW503.00 g/mol
LogP3.48
Rot. Bonds9

About 2-[2-[11-(3-chloro-4-fluoroanilino)-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-5-yl]ethyl-(2-hydroxyethyl)amino]ethanol

2-[2-[11-(3-chloro-4-fluoroanilino)-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-5-yl]ethyl-(2-hydroxyethyl)amino]ethanol (PubChem CID 58346417) has the molecular formula C23H24ClFN6O2S and a molecular weight of 503.00 g/mol. Its IUPAC name is 2-[2-[11-(3-chloro-4-fluoroanilino)-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-5-yl]ethyl-(2-hydroxyethyl)amino]ethanol.

Molecular Properties

Compound Name2-[2-[11-(3-chloro-4-fluoroanilino)-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-5-yl]ethyl-(2-hydroxyethyl)amino]ethanol
PubChem CID58346417
Molecular FormulaC23H24ClFN6O2S
Molecular Weight503.00 g/mol
Exact Mass502.14
IUPAC Name2-[2-[11-(3-chloro-4-fluoroanilino)-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-5-yl]ethyl-(2-hydroxyethyl)amino]ethanol
SMILESOCCN(CCO)CCn1ncc2c1CCc1c-2sc2ncnc(Nc3ccc(F)c(Cl)c3)c12
InChIInChI=1S/C23H24ClFN6O2S/c24-17-11-14(1-3-18(17)25)29-22-20-15-2-4-19-16(21(15)34-23(20)27-13-26-22)12-28-31(19)6-5-30(7-9-32)8-10-33/h1,3,11-13,32-33H,2,4-10H2,(H,26,27,29)
InChIKeyVVTUCDBORVJPSB-UHFFFAOYSA-N
XLogP3.48
TPSA99.33 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.00
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[2-[11-(3-chloro-4-fluoroanilino)-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-5-yl]ethyl-(2-hydroxyethyl)amino]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[11-(3-chloro-4-fluoroanilino)-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-5-yl]ethyl-(2-hydroxyethyl)amino]ethanol?
The IUPAC name of 2-[2-[11-(3-chloro-4-fluoroanilino)-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-5-yl]ethyl-(2-hydroxyethyl)amino]ethanol (CID 58346417) is 2-[2-[11-(3-chloro-4-fluoroanilino)-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-5-yl]ethyl-(2-hydroxyethyl)amino]ethanol.
What is the SMILES notation for 2-[2-[11-(3-chloro-4-fluoroanilino)-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-5-yl]ethyl-(2-hydroxyethyl)amino]ethanol?
The canonical SMILES for 2-[2-[11-(3-chloro-4-fluoroanilino)-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-5-yl]ethyl-(2-hydroxyethyl)amino]ethanol is OCCN(CCO)CCn1ncc2c1CCc1c-2sc2ncnc(Nc3ccc(F)c(Cl)c3)c12.
What is the InChIKey of 2-[2-[11-(3-chloro-4-fluoroanilino)-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-5-yl]ethyl-(2-hydroxyethyl)amino]ethanol?
The InChIKey is VVTUCDBORVJPSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClFN6O2S/c24-17-11-14(1-3-18(17)25)29-22-20-15-2-4-19-16(21(15)34-23(20)27-13-26-22)12-28-31(19)6-5-30(7-9-32)8-10-33/h1,3,11-13,32-33H,2,4-10H2,(H,26,27,29).
What are the key properties of 2-[2-[11-(3-chloro-4-fluoroanilino)-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-5-yl]ethyl-(2-hydroxyethyl)amino]ethanol?
2-[2-[11-(3-chloro-4-fluoroanilino)-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-5-yl]ethyl-(2-hydroxyethyl)amino]ethanol has a molecular weight of 503.00 g/mol, XLogP of 3.48, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[11-(3-chloro-4-fluoroanilino)-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-5-yl]ethyl-(2-hydroxyethyl)amino]ethanol is sourced from PubChem (CID 58346417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).